ACCESSION: MSBNK-RIKEN-PR304242
RECORD_TITLE: Apigeninidin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Apigeninidin
CH$COMPOUND_CLASS: 7-hydroxyflavonoids
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.241
CH$SMILES: OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC([O-])=C2C=C1
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)
CH$LINK: INCHIKEY ZKMZBAABQFUXFE-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.865433
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0651853

PK$SPLASH: splash10-0gb9-1900000000-2d1caf8eff66e83f2713
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  64.02645 19.0 19
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  67.01579 35.0 35
  68.98769 34.0 34
  68.99528 116.0 116
  69.00051 37.0 37
  69.92999 16.0 16
  77.03619 45.0 45
  85.02737 16.0 16
  89.03262 23.0 23
  89.04319 20.0 20
  91.05323 72.0 72
  91.05742 23.0 23
  93.03202 97.0 97
  97.98257 19.0 19
  98.51282 21.0 21
  103.04702 35.0 35
  103.05556 65.0 65
  111.00646 19.0 19
  114.04771 19.0 19
  115.04211 16.0 16
  115.05534 1000.0 999
  116.05146 19.0 19
  116.06123 169.0 169
  117.02616 35.0 35
  118.0323 20.0 20
  118.05084 33.0 33
  119.04326 27.0 27
  121.02859 47.0 47
  122.034 17.0 17
  125.03971 37.0 37
  127.04509 49.0 49
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  128.06004 312.0 312
  129.02196 20.0 20
  129.06406 47.0 47
  129.07179 45.0 45
  129.29631 24.0 24
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  133.06514 22.0 22
  139.05376 84.0 84
  141.04927 22.0 22
  141.06911 61.0 61
  141.07542 76.0 76
  142.03975 50.0 50
  142.06686 21.0 21
  142.07378 19.0 19
  143.04121 28.0 28
  143.04997 97.0 97
  144.0437 39.0 39
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  145.03612 23.0 23
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  150.04633 37.0 37
  151.04488 17.0 17
  151.05638 129.0 129
  152.0607 593.0 592
  152.92239 23.0 23
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  171.04695 59.0 59
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  174.80353 18.0 18
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  255.06407 50.0 50
  255.07216 126.0 126
//